Related papers: Ab initio potential energy surfaces for NH-NH with…
We report results for the ground state energies and wave functions obtained by projecting spatially unrestricted Hartree Fock states to eigenstates of the total spin and the angular momentum for harmonic quantum dots with $N\leq 12$…
We investigate analytically the performance of many-body energy functionals, derived respectively by Klein and Luttinger and Ward, at different levels of diagrammatic approximations, ranging from second Born, to GW, to the so-called…
Accurate, global Potential Energy Surfaces (PES) expressed in sum-of-products (SOP) form are a prerequisite for efficient high-dimensional quantum dynamics simulations using the MCTDH method. This work introduces a methodology for…
Low-energy elastic and inelastic scattering in the Ps(1$s$)-Ps(2$s$) channel is treated in a four-body hyperspherical coordinate calculation. Adiabatic potentials are calculated for triplet-triplet, singlet-singlet, and singlet-triplet spin…
Accurate intermolecular potential-energy surfaces (IPESs) for the ground and first excited states of the Sr-H$_2$ and Yb-H$_2$ complexes were calculated. After an extensive methodological study, the CCSD(T) method with the…
The discrete energy-eigenvalues of two nucleons interacting with a finite-range nuclear force and confined to a harmonic potential are used to numerically reconstruct the free-space scattering phase shifts. The extracted phase shifts are…
This paper presents two new adiabatic, global potential energy surfaces (PESs) for the two lowest $^3A'$ and $^3A''$ electronic states of the O($^3P$)+H$_2$ system. For each of these states, ab initio electronic energies were calculated for…
The recently developed chiral nucleon-nucleon ($NN$) potential by Epelbaum \emph{et al.} has been employed to study the two-nucleon bound and scattering states. Chiral $NN$ potential up to next-to-next-to-next-to leading order (N$^3$LO) is…
We present a 3D isotropic ab initio three-body (para-H$_2$)$_3$ interaction potential energy surface (PES). The electronic structure calculations are carried out at the correlated coupled-cluster theory level, with single, double, and…
We study the ground state properties, potential energy curves and potential energy surfaces of the superheavy nucleus $^{270}$Hs by using the multidimensionally-constrained relativistic mean-field model with the effective interaction…
We study the symmetries of the three heavy-quark system under exchange of the quark fields within the effective field theory framework of potential non-relativistic QCD. The symmetries constrain the form of the matching coefficients in the…
Potential non-relativistic QCD provides a convenient framework to study the three heavy-quark system. We have studied its symmetries under exchange of the heavy quarks and determined the leading ultrasoft contributions to the singlet static…
We calculate the energies of three-quark states with definite permutation symmetry (i.e. of SU(6) multiplets) in the N=0,1,2 shells, confined by the Y-string three-quark potential. The exact Y-string potential consists of one, so-called…
Analytical forces have been derived in the Lagrangian framework for several random phase approximation (RPA) correlated total energy methods based on the range separated hybrid (RSH) approach, which combines a short-range density functional…
The global potential energy surfaces of the first six singlet electronic states of CO$_2$, 1---3$^1/!A'$ and 1---3$^1/!A"$ are constructed using high level ab initio calculations. In linear molecule, they correspond to…
The application of the hyperspherical harmonic approach to the case of non-local two-body potentials is described. Given the properties of the hyperspherical harmonic functions, there are no difficulties in considering the approach in both…
We present bound state spectra of the 3D rational potential, $V(r)=r^2 + \lambda r^2/(1+gr^2)$, $g>0$, by means of the generalized pseudospectral method. All the thirty states corresponding to $n$=0--9 are considered for the first time for…
We present a combination of the recently developed double incremental expansion of potential energy surfaces with the well-established adaptive density-guided approach to grid construction. This unique methodology is based on the use of an…
Potential Energy Surface for the ($\mathrm{\bar{p}} - \mathrm{He}^{2+} - \mathrm{He}$) system is calculated in the framework of the restricted (singlet spin state) Hartree-Fock method with subsequent account of the electronic correlations…
A benchmark study has been carried out on the ground-state potential curve of the hydroxyl anion, OH^{-}, including detailed calibration of both the 1-particle and n-particle basis sets. The CCSD(T) basis set limit overestimates $\omega_e$…